[(3R)-3-methoxybutyl] 2-[4-(difluoromethylsulfonyl)phenyl]acetate

C14H18F2O5S — CID 124884520

IUPAC[(3R)-3-methoxybutyl] 2-[4-(difluoromethylsulfonyl)phenyl]acetate
SMILESCO[C@H](C)CCOC(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C14H18F2O5S/c1-10(20-2)7-8-21-13(17)9-11-3-5-12(6-4-11)22(18,19)14(15)16/h3-6,10,14H,7-9H2,1-2H3/t10-/m1/s1
InChIKeyDMCADKVXENSIKP-SNVBAGLBSA-N
MW336.36 g/mol
LogP2.19
Rot. Bonds8

About [(3R)-3-methoxybutyl] 2-[4-(difluoromethylsulfonyl)phenyl]acetate

[(3R)-3-methoxybutyl] 2-[4-(difluoromethylsulfonyl)phenyl]acetate (PubChem CID 124884520) has the molecular formula C14H18F2O5S and a molecular weight of 336.36 g/mol. Its IUPAC name is [(3R)-3-methoxybutyl] 2-[4-(difluoromethylsulfonyl)phenyl]acetate.

Molecular Properties

Compound Name[(3R)-3-methoxybutyl] 2-[4-(difluoromethylsulfonyl)phenyl]acetate
PubChem CID124884520
Molecular FormulaC14H18F2O5S
Molecular Weight336.36 g/mol
Exact Mass336.08
IUPAC Name[(3R)-3-methoxybutyl] 2-[4-(difluoromethylsulfonyl)phenyl]acetate
SMILESCO[C@H](C)CCOC(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C14H18F2O5S/c1-10(20-2)7-8-21-13(17)9-11-3-5-12(6-4-11)22(18,19)14(15)16/h3-6,10,14H,7-9H2,1-2H3/t10-/m1/s1
InChIKeyDMCADKVXENSIKP-SNVBAGLBSA-N
XLogP2.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methoxybutyl] 2-[4-(difluoromethylsulfonyl)phenyl]acetate?
The IUPAC name of [(3R)-3-methoxybutyl] 2-[4-(difluoromethylsulfonyl)phenyl]acetate (CID 124884520) is [(3R)-3-methoxybutyl] 2-[4-(difluoromethylsulfonyl)phenyl]acetate.
What is the SMILES notation for [(3R)-3-methoxybutyl] 2-[4-(difluoromethylsulfonyl)phenyl]acetate?
The canonical SMILES for [(3R)-3-methoxybutyl] 2-[4-(difluoromethylsulfonyl)phenyl]acetate is CO[C@H](C)CCOC(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of [(3R)-3-methoxybutyl] 2-[4-(difluoromethylsulfonyl)phenyl]acetate?
The InChIKey is DMCADKVXENSIKP-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18F2O5S/c1-10(20-2)7-8-21-13(17)9-11-3-5-12(6-4-11)22(18,19)14(15)16/h3-6,10,14H,7-9H2,1-2H3/t10-/m1/s1.
What are the key properties of [(3R)-3-methoxybutyl] 2-[4-(difluoromethylsulfonyl)phenyl]acetate?
[(3R)-3-methoxybutyl] 2-[4-(difluoromethylsulfonyl)phenyl]acetate has a molecular weight of 336.36 g/mol, XLogP of 2.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methoxybutyl] 2-[4-(difluoromethylsulfonyl)phenyl]acetate is sourced from PubChem (CID 124884520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).